MMsINC Database Search


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MMsINC code: MMs02096865

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S

SMILES:

Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])C(=O)N(C)C)cc1

InChI:

InChI=1/C15H13ClN2O3S/c1-17(2)15(19)10-3-8-14(13(9-10)18(20)21)22-12-6-4-11(16)5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.527 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -5.7948	SlogP: 4.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0798529	Sterimol/B1: 3.34978	Sterimol/B2: 3.81171	Sterimol/B3: 3.93009
Sterimol/B4: 7.98488	Sterimol/L: 14.8258

Surface and Volume Properties
Accessible surface: 544.403	Positive charged surface: 270.289	Negative charged surface: 274.113	Volume: 286.75
Hydrophobic surface: 413.906	Hydrophilic surface: 130.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.